1.0 2016-10-03 17:50:20 UTC 2020-05-11 19:45:54 UTC BMDB0009787 BMDB09787 PI(16:0/20:3(5Z,8Z,11Z)) [(2R)-3-(Hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinate C45H81O13P 861.104 860.541479666 [(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid (2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid [H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,37,40-45,48-52H,3-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b18-17-,22-20-,28-26-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 QQCJRPYWJFBHNN-VJLTXWLXSA-N Solid logp 7.42 ALOGPS logs -6.17 ALOGPS logp 9.69 ChemAxon pka_strongest_acidic 1.83 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid ChemAxon average_mass 861.104 ChemAxon mono_mass 860.541479666 ChemAxon smiles [H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O ChemAxon formula C45H81O13P ChemAxon inchi InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,37,40-45,48-52H,3-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b18-17-,22-20-,28-26-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 ChemAxon inchikey QQCJRPYWJFBHNN-VJLTXWLXSA-N ChemAxon polar_surface_area 209.51 ChemAxon refractivity 232.32 ChemAxon polarizability 100.46 ChemAxon rotatable_bond_count 39 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1236481 Specdb::MsMs 1236482 Specdb::MsMs 1236483 Specdb::MsMs 1351948 Specdb::MsMs 1351949 Specdb::MsMs 1351950 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Brain Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435